# Computational characterisation of gold nanocluster structures

Logsdail, Andrew James (2012). Computational characterisation of gold nanocluster structures. University of Birmingham. Ph.D.

 Preview
Logsdail12PhD.pdf
PDF

## Abstract

This thesis presents computational work on the structures, characterisation and optical properties of homogeneous gold nanoclusters, and gold-containing bimetallic nanoalloys. An introductory overview of nanoscience is followed by four results chapters in which various computational methods are applied to elucidate properties that are not fully understood; from these results areas for future development, and application, are identifed. Chapter 2 looks at structural motif preference as a function of composition and size for Au and Pd. Bimetallic (AuPd)$$_N$$ particles are further studied, with thermodynamic preference found for Au$$_{shell}$$Pd$$_{core}$$ configurations with a monolayer Au shell. Chapter 3 discusses the development and implementation of a genetic algorithm designed to aid the determination of the structures of small nanoclusters from images taken with a scanning transmission electron microscope. The implementation of a search method proves efficient at identifying high-symmetry test clusters, and shows promise for further application to the identification of cluster structure from experimental images. Chapter 4 contains a first-principles study of Au$$_{16}$$ deposited on a graphite substrate. We introduce surface defects to see their influence on the nanocluster structure, as well as testing for potential catalytic applications. Finally, Chapter 5 looks at the optical response of monometallic and bimetallic nanoparticles. Surface plasmon resonance spectra are calculated for a variety of geometries, compositions and chemical ordering. The greatest influence on the extinction spectra is attributed to the particle shape and its environment.

Type of Work: Thesis (Doctorates > Ph.D.)
Award Type: Doctorates > Ph.D.
Supervisor(s):
Supervisor(s)EmailORCID
Johnston Professor, RoyUNSPECIFIEDUNSPECIFIED
Licence:
College/Faculty: Colleges (2008 onwards) > College of Engineering & Physical Sciences
School or Department: School of Chemistry
Funders: Engineering and Physical Sciences Research Council, Other
Other Funders: The University of Birmingham
Subjects: Q Science > QA Mathematics > QA75 Electronic computers. Computer science
Q Science > QD Chemistry
T Technology > T Technology (General)
T Technology > TN Mining engineering. Metallurgy
T Technology > TP Chemical technology
URI: http://etheses.bham.ac.uk/id/eprint/3320

### Actions

 Request a Correction View Item